[5-(2-methoxy-5-methylphenyl)-1-methylpyrazol-3-yl]methanethiol

C13H16N2OS — CID 82159589

IUPAC[5-(2-methoxy-5-methylphenyl)-1-methylpyrazol-3-yl]methanethiol
SMILESCOc1ccc(C)cc1-c1cc(CS)nn1C
InChIInChI=1S/C13H16N2OS/c1-9-4-5-13(16-3)11(6-9)12-7-10(8-17)14-15(12)2/h4-7,17H,8H2,1-3H3
InChIKeyCSJOQEOGNZXMDU-UHFFFAOYSA-N
MW248.35 g/mol
LogP2.83
Rot. Bonds3

About [5-(2-methoxy-5-methylphenyl)-1-methylpyrazol-3-yl]methanethiol

[5-(2-methoxy-5-methylphenyl)-1-methylpyrazol-3-yl]methanethiol (PubChem CID 82159589) has the molecular formula C13H16N2OS and a molecular weight of 248.35 g/mol. Its IUPAC name is [5-(2-methoxy-5-methylphenyl)-1-methylpyrazol-3-yl]methanethiol.

Molecular Properties

Compound Name[5-(2-methoxy-5-methylphenyl)-1-methylpyrazol-3-yl]methanethiol
PubChem CID82159589
Molecular FormulaC13H16N2OS
Molecular Weight248.35 g/mol
Exact Mass248.10
IUPAC Name[5-(2-methoxy-5-methylphenyl)-1-methylpyrazol-3-yl]methanethiol
SMILESCOc1ccc(C)cc1-c1cc(CS)nn1C
InChIInChI=1S/C13H16N2OS/c1-9-4-5-13(16-3)11(6-9)12-7-10(8-17)14-15(12)2/h4-7,17H,8H2,1-3H3
InChIKeyCSJOQEOGNZXMDU-UHFFFAOYSA-N
XLogP2.83
TPSA27.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.35
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-[5-(2-methoxy-5-methylphenyl)-1-methylpyrazol-3-yl]acetic acid
CID 82484421
[5-(4-methoxy-3-methylphenyl)-1-methylpyrazol-3-yl]methanethiol
CID 82159588
N-cyclopropyl-5-(2-methoxy-5-methylphenyl)-1-methylpyrazol-3-amine
CID 116827533
[5-(4-methoxyphenyl)-1-methylpyrazol-3-yl]methanethiol
CID 82159155
[2-(2-methoxy-5-methylphenyl)-1,3-thiazol-4-yl]methanethiol
CID 116889454
[5-(2,4-dimethoxy-3-methylphenyl)-1-methylpyrazol-3-yl]methanamine
CID 82485187
5-(2-methoxy-5-methylphenyl)-1-methyl-N-propylpyrazole-3-carboxamide
CID 110336742
[5-(3-methoxyphenyl)-1-methylpyrazol-3-yl]methanethiol
CID 82159157
N-(2,4-dimethoxyphenyl)-5-(2-methoxy-5-methylphenyl)-1-methylpyrazole-3-carboxamide
CID 110336792
5-(2-methoxy-5-methylphenyl)-1-methyl-N-(2-methylpropyl)pyrazole-3-carboxamide
CID 110336747
5-(2-methoxy-5-methylphenyl)-1-methyl-N-prop-2-enylpyrazole-3-carboxamide
CID 110336745
4-[5-(2-methoxy-5-methylphenyl)-1-methylpyrazole-3-carbonyl]piperazine-1-carbaldehyde
CID 110336762

Frequently Asked Questions

What is the IUPAC name of [5-(2-methoxy-5-methylphenyl)-1-methylpyrazol-3-yl]methanethiol?
The IUPAC name of [5-(2-methoxy-5-methylphenyl)-1-methylpyrazol-3-yl]methanethiol (CID 82159589) is [5-(2-methoxy-5-methylphenyl)-1-methylpyrazol-3-yl]methanethiol.
What is the SMILES notation for [5-(2-methoxy-5-methylphenyl)-1-methylpyrazol-3-yl]methanethiol?
The canonical SMILES for [5-(2-methoxy-5-methylphenyl)-1-methylpyrazol-3-yl]methanethiol is COc1ccc(C)cc1-c1cc(CS)nn1C.
What is the InChIKey of [5-(2-methoxy-5-methylphenyl)-1-methylpyrazol-3-yl]methanethiol?
The InChIKey is CSJOQEOGNZXMDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2OS/c1-9-4-5-13(16-3)11(6-9)12-7-10(8-17)14-15(12)2/h4-7,17H,8H2,1-3H3.
What are the key properties of [5-(2-methoxy-5-methylphenyl)-1-methylpyrazol-3-yl]methanethiol?
[5-(2-methoxy-5-methylphenyl)-1-methylpyrazol-3-yl]methanethiol has a molecular weight of 248.35 g/mol, XLogP of 2.83, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2-methoxy-5-methylphenyl)-1-methylpyrazol-3-yl]methanethiol is sourced from PubChem (CID 82159589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).